4-(2,7-phenanthrolin-9-yl)phenol

• ChemBase ID: 3281
• Molecular Formular: C18H12N2O
• Molecular Mass: 272.30068
• Monoisotopic Mass: 272.09496301
• SMILES: c12c(ccnc1)ccc1c2cc(cn1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1cnc2c(c1)c1cnccc1cc2
• InChI: InChI=1S/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,21H
• InChIKey: IUSSGTWHFMSCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,7-phenanthrolin-9-yl)phenol
• IUPAC Traditional name: 4-(2,7-phenanthrolin-9-yl)phenol
• Synonyms: 9-(4-Hydroxyphenyl)-2,7-Phenanthroline

Database IDs

• PubChem SID: 160966723; 46507868
• PubChem CID: 5326727

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.772547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.149914
• LogD (pH = 7.4): 3.2431448
• Log P: 3.2463648
• Molar Refractivity: 81.3897 cm^3
• Polarizability: 35.37326 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.66
• LOG S: -4.79
• Solubility (Water): 4.39e-03 g/l

DETAILS

DrugBank - DB03623

Drug information: experimental